1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea

C17H17N5O2S — CID 1072935

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nsnc2c1
InChIInChI=1S/C17H17N5O2S/c23-17(19-13-3-6-15-16(11-13)21-25-20-15)18-12-1-4-14(5-2-12)22-7-9-24-10-8-22/h1-6,11H,7-10H2,(H2,18,19,23)
InChIKeyZFVDICDYBGIHLQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.17
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea

1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea (PubChem CID 1072935) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea
PubChem CID1072935
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nsnc2c1
InChIInChI=1S/C17H17N5O2S/c23-17(19-13-3-6-15-16(11-13)21-25-20-15)18-12-1-4-14(5-2-12)22-7-9-24-10-8-22/h1-6,11H,7-10H2,(H2,18,19,23)
InChIKeyZFVDICDYBGIHLQ-UHFFFAOYSA-N
XLogP3.17
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(2,1,3-Benzothiadiazol-4-yl)-3-phenylurea
CID 748227
3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea
CID 1072934
N-2,1,3-benzothiadiazol-5-yl-1-piperidinecarboxamide
CID 804116
N-2,1,3-benzothiadiazol-5-yl-1-azepanecarboxamide
CID 804374
1-Benzo[1,2,5]thiadiazol-5-yl-3-cyclohexyl-urea
CID 1072944
1-N-(2,1,3-benzothiadiazol-5-yl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 2925009
1-(4-Fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 2954287
1-[4-(4-Morpholinyl)-2,1,3-benzoxadiazol-7-yl]-3-(4-nitrophenyl)urea
CID 2955071
1-(2,1,3-Benzothiadiazol-5-yl)-3-(2-hydroxyethyl)urea
CID 3149528
N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide
CID 3808958
N-(2,1,3-benzothiadiazol-5-yl)-4-methylpiperidine-1-carboxamide
CID 753193
N-(1,2-dimethyl-1H-benzimidazol-5-yl)-N'-[4-(4-morpholinyl)phenyl]urea
CID 1084037

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea (CID 1072935) is 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea is O=C(Nc1ccc(N2CCOCC2)cc1)Nc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea?
The InChIKey is ZFVDICDYBGIHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-17(19-13-3-6-15-16(11-13)21-25-20-15)18-12-1-4-14(5-2-12)22-7-9-24-10-8-22/h1-6,11H,7-10H2,(H2,18,19,23).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea?
1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea has a molecular weight of 355.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-3-(4-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 1072935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).